5,6-dimethyl-2,1,3-benzothiadiazole

• ChemBase ID: 83997
• Molecular Formular: C8H8N2S
• Molecular Mass: 164.22752
• Monoisotopic Mass: 164.04081927
• SMILES: s1nc2c(n1)cc(c(c2)C)C
• Canonical SMILES: Cc1cc2nsnc2cc1C
• InChI: InChI=1S/C8H8N2S/c1-5-3-7-8(4-6(5)2)10-11-9-7/h3-4H,1-2H3
• InChIKey: QQCMLCGOLBUDJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-2,1,3-benzothiadiazole
• IUPAC Traditional name: 5,6-dimethyl-2,1,3-benzothiadiazole
• Synonyms: 5,6-dimethyl-2,1,3-benzothiadiazole; 5,6-Dimethyl-2,1,3-benzothiadiazole; 5,6-二甲基苯并2,1,3-噻二唑

Database IDs

• CAS Number: 1887-60-1
• MDL Number: MFCD00174277
• PubChem SID: 162071113
• PubChem CID: 690255

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.143717
• LogD (pH = 7.4): 3.1437175
• Log P: 3.1437175
• Molar Refractivity: 46.6228 cm^3
• Polarizability: 18.315496 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-85°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%